CID 53479911

Pe(22:5(4z,7z,10z,13z,16z)/15:0)

Structural Information

Molecular Formula
C42H74NO8P
SMILES
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,28,30,40H,3-10,12,14-16,19,22,24,26-27,29,31-39,43H2,1-2H3,(H,46,47)/b13-11-,18-17-,21-20-,25-23-,30-28-/t40-/m1/s1
InChIKey
HLAHRUDFCZDVSH-VWSPPRBESA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

751.5152 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.52248 277.1
[M+Na]+ 774.50442 282.0
[M-H]- 750.50792 270.5
[M+NH4]+ 769.54902 282.8
[M+K]+ 790.47836 282.5
[M+H-H2O]+ 734.51246 267.0
[M+HCOO]- 796.51340 279.7
[M+CH3COO]- 810.52905 287.6
[M+Na-2H]- 772.48987 257.0
[M]+ 751.51465 272.9
[M]- 751.51575 272.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.